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CAS Num: 000109-73-9
SMILES : NCCCC
CHEM : 1-Butanamine
MOL FOR: C4 H11 N1
MOL WT : 73.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.83
Log Kow (Exper. database match) = 0.97
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 87.68 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 94.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.26E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 78.0 deg C
VP (exp database): 9.29E+01 mm Hg (1.24E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.029e+005
log Kow used: 0.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4017e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-005 atm-m3/mole (1.80E+000 Pa-m3/mole)
Group Method: 1.73E-005 atm-m3/mole (1.75E+000 Pa-m3/mole)
Exper Database: 1.74E-05 atm-m3/mole (1.76E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.492E-005 atm-m3/mole (4.551E+000 Pa-m3/mole)
VP: 94.7 mm Hg (source: MPBPVP)
WS: 2.03E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (exp database)
Log Kaw used: -3.148 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.118
Log Koa (experimental database): 3.610
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9750
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3603 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0546 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6765
Biowin6 (MITI Non-Linear Model): 0.8081
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6940
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.24E+004 Pa (92.9 mm Hg)
Log Koa (Exp database): 3.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E-010
Octanol/air (Koa) model: 1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.75E-009
Mackay model : 1.94E-008
Octanol/air (Koa) model: 8E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4132 E-12 cm3/molecule-sec
Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.730 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.41E-008 (Junge-Pankow, Mackay avg)
8E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 44.22 L/kg (MCI method)
Log Koc: 1.646 (MCI method)
Koc : 27.53 L/kg (Kow method)
Log Koc: 1.440 (Kow method)
Experimental Log Koc: 1.88 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6680 days (HL = 0.2148 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.250 (BCF = 1.779)
Log BAF Arnot-Gobas method (upper trophic) = 0.250 (BAF = 1.779)
log Kow used: 0.97 (expkow database)
Volatilization from Water:
Henry LC: 1.74E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 29.65 hours (1.235 days)
Half-Life from Model Lake : 395.2 hours (16.46 days)
Removal In Wastewater Treatment:
Total removal: 2.83 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 7.46 1000
Water 31.6 208 1000
Soil 66.9 416 1000
Sediment 0.105 1.87e+003 0
Persistence Time: 258 hr